1-(dimethyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase ID: 60843
• Molecular Formular: C7H9NOS
• Molecular Mass: 155.21746
• Monoisotopic Mass: 155.04048491
• SMILES: c1(nc(sc1C)C)C(=O)C
• Canonical SMILES: Cc1sc(c(n1)C(=O)C)C
• InChI: InChI=1S/C7H9NOS/c1-4(9)7-5(2)10-6(3)8-7/h1-3H3
• InChIKey: OJPIXALUIAHSQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(dimethyl-1,3-thiazol-4-yl)ethanone
• Synonyms: 1-(2,5-Dimethyl-1,3-thiazol-4-yl)ethanone

Database IDs

• CAS Number: 52517-49-4
• MDL Number: MFCD06360130
• PubChem SID: 162026584
• PubChem CID: 2530245

CALCULATED PROPERTIES

• Acid pKa: 14.715822
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3442423
• LogD (pH = 7.4): 1.3444592
• Log P: 1.344462
• Molar Refractivity: 40.7942 cm^3
• Polarizability: 15.406602 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.707

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%